The major difference between these two branches is in the O/H parameters, where the combustionīranch focuses on accurately describing water as a gas-phase molecule, and the water branch is Intra-transferable with one another: (1) the combustion branch and (2) the aqueous (water) branch. There are currently two major groupings (i.e., the ReaxFF branches) of parameter sets that are Just use it (save it in a text file, and select it in AMSinput via the Other… option). So if you have the force field information from somewhere else you can The force field files used by the SCM version of ReaxFF are compatible with those used by the
Please see the full manuscripts for more detailed information.
See also Included force fields (development version)ĭisclaimer: Using these forcefields for systems they have not been explicitly trained against
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